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Classification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes:scopusA general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)
ArticleAbstract: A multiconfigurational paired excitation SCF (MC PE SCF) framework is described, in an attempt to gePalabras claves:Autores:Hernández J.A., Ramón Carbö-D̈orcaFuentes:scopusA new look on SCF theory
ArticleAbstract: Hartree-Fock's theory for monoconfigurational systems is analysed. A definition of a set of coulombiPalabras claves:Autores:Gallifa R., Ramón Carbö-D̈orca, Riera J.M.Fuentes:scopusAlgebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
ArticleAbstract: An alternative method for the calculation of conceptual Density Functional Theory (DFT) quantities fPalabras claves:Autores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusAll valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation
ArticleAbstract: The zero differential overlap approach is proposed for the evaluation of electrostatic molecular potPalabras claves:Autores:Caballol R., Gallifa R., Martín M., Ramón Carbö-D̈orcaFuentes:scopusGround and first excited states electrostatic molecular potentials of ketene and diazomethane
ArticleAbstract: INDO wavefunctions for 1A1, 1A″ and 3A″ states of ketene and diazomethane, obtained with a RHF technPalabras claves:Autores:Caballol R., Martín M., Ramón Carbö-D̈orcaFuentes:scopusElectrostatic molecular potential as a static index in the study of aromatic substitutions
ArticleAbstract: Electrostatic potential maps of azulene, indole and benzofuran are discussed. Theoretical results onPalabras claves:Autores:Bertrán J., Martín M., Ramón Carbö-D̈orca, Silla E.Fuentes:scopusNote on a Roothaan procedure
ArticleAbstract: The existence of a monodimensional null space of a matrix, found in the Roothaan resolution of the SPalabras claves:Autores:Ramón Carbö-D̈orcaFuentes:scopusUnconditional convergence in SCF theory: a general level shift technique
ArticleAbstract: A level shift procedure is described in the framework of one-operator SCF formalisms. This procedurePalabras claves:Autores:Hernández J.A., Ramón Carbö-D̈orca, Sanz F.Fuentes:scopusVirtual orbitals in SCF theory. III: Perturbational treatment
ArticleAbstract: The purpose of this work is to obtain, within a simple perturbational scheme, an estimation of the oPalabras claves:Autores:Arnau C., Ramón Carbö-D̈orcaFuentes:scopus